BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//CERN//INDICO//EN
BEGIN:VEVENT
SUMMARY:Dynamical Features of Complex Systems: A Molecular Simulation Stud
 y
DTSTART;VALUE=DATE-TIME:20121017T123000Z
DTEND;VALUE=DATE-TIME:20121017T130000Z
DTSTAMP;VALUE=DATE-TIME:20261011T074548Z
UID:indico-contribution-164@indico.ipb.ac.rs
DESCRIPTION:Speakers: Hrachya ASTSATRYAN (Head of HPC Laboratory\, Institu
 te for Informatics and Automation Problems of the National Academy of Scie
 nces of Armenia)\nThe parallel molecular dynamics simulation of complex mi
 cellar system consisting of long hydrocarbon chain surfactant was carried 
 out. The GROMACS software package\, which is designed for high-performance
  simulation of large complex system\, was applied. The simulations were pa
 ralell on Bulgarian BlueGene/P supermachine. The goal of this paper is the
  detail analysis of surfactant molecules in complex system. The initially 
 random distributed surfactant molecules in aqueous solute hydration have b
 een simulated using GROMOS united atom force field. The computation was ca
 rried out on BlueGene/P supermachine using from 256 to 1024 processors. Th
 e estimated benchmarks show about 0.5ns per day optimized by 512 processor
 s. It should be noted that the further increase of processors (for instanc
 e\, 1024 processors) do not lead to significant increase in benchmarking v
 alue and therefore 512 processors were chosen for final run. The received 
 data shows that the long hydrocarbon chain surfactant self-assemble into s
 mall oligomers since 50ns of simulation run\, meanwhile in our previous st
 udy with surfactant rich content shows that 43ns is enough for self-assemb
 ling of spherical micelle. It is planning to continue the simulation to se
 e the self-assembling process of huge complex systems.\n\nhttps://events.s
 aifa.rs/event/291/contributions/164/
LOCATION:National Library of Serbia
URL:https://events.saifa.rs/event/291/contributions/164/
END:VEVENT
END:VCALENDAR